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119673-50-6 molecular structure
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1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

ChemBase ID: 228945
Molecular Formular: C13H12FNO
Molecular Mass: 217.2388832
Monoisotopic Mass: 217.09029223
SMILES and InChIs

SMILES:
n1(c(cc(c1C)C=O)C)c1ccc(cc1)F
Canonical SMILES:
O=Cc1cc(n(c1C)c1ccc(cc1)F)C
InChI:
InChI=1S/C13H12FNO/c1-9-7-11(8-16)10(2)15(9)13-5-3-12(14)4-6-13/h3-8H,1-2H3
InChIKey:
COLPZCHNJIVKMV-UHFFFAOYSA-N

Cite this record

CBID:228945 http://www.chembase.cn/molecule-228945.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
IUPAC Traditional name
1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
Synonyms
1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
1-(4-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CAS Number
119673-50-6
MDL Number
MFCD02629483
PubChem SID
164284855
PubChem CID
951687

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 951687 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1890914  LogD (pH = 7.4) 3.1890914 
Log P 3.1890914  Molar Refractivity 72.9102 cm3
Polarizability 23.379875 Å3 Polar Surface Area 22.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
100 - 102°C expand Show data source
Hydrophobicity(logP)
3.859 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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